CAS 138423-98-0 2-(3-formyl-1H-indol-1-yl)acetic acid (HCID 771465)

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Basic information

CAS: 138423-98-0
Standard SMILES: O=Cc1cn(CC(=O)O)c2ccccc12
InChIKey: ZUUGBTJTGRTIFK-UHFFFAOYSA-N
Molecular formula: C11H9NO3
Average molar mass: 203.19 g/mol
Monoisotopic mass: 203.05824315

Names & identifiers

Preferred name: 2-(3-formyl-1H-indol-1-yl)acetic acid
IUPAC: 2-(3-formylindol-1-yl)acetic acid
English name: N-Acetic acid-indole-3-carboxaldehyde
Molecular formula: C11H9NO3
Molecular weight: 203.19

Names & synonyms

2-(3-formyl-1H-indol-1-yl)acetic acidRefChem:455592623-781-5138423-98-0(3-formylindol-1-yl)acetic acid3-formylindol-1-yl-acetic acid(3-Formyl-1-indolyl)acetic acid(3-Formyl-Indol-1-Yl)-Acetic AcidN-Acetic acid-indole-3-carboxaldehyde2-(3-formylindol-1-yl)acetic Acid1H-Indole-1-acetic acid, 3-formyl-(3-formyl-1H-indol-1-yl)acetic acid

Show more names

TIMTEC-BB SBB010076CHEMBRDG-BB 40026613-FORMYL INDOLEACETIC ACID3-FORMYLINDOLE-1-ACETIC ACID3-Formylindole-N-acetic acid3-Formylindol-1-yl-AceticAci3-FORMYLINDOLE-1-YL-ACETIC ACID3-Formyl-1H-indole-1-acetic acid

MFCD00452923indole-n-acetic acid-3-carboxaldehydeSTK500554indole-n-acetic acid 3-carboxaldehydeAKOS0001031591-(Carboxymethyl)indole-3-carboxaldehyde(3-Formyl-1-indolyl)acetic acid, >=97.0%F2130-0059

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 59.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 267

Physicochemical properties

Melting point: 197 · 197-200 °C(lit.)
Boiling point: 458.5 · 458.5±25.0 °C(Predicted)
Density: 1.3 · 1.30±0.1 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 4.15 · 4.15±0.10(Predicted)
form: solid
Appearance: Light yellow to yellow Solid
Sensitive: Air Sensitive
BRN: 5431204 · 5431204
InChI: InChI=1S/C11H9NO3/c13-7-8-5-12(6-11(14)15)10-4-2-1-3-9(8)10/h1-5,7H,6H2,(H,14,15)
InChIKey: ZUUGBTJTGRTIFK-UHFFFAOYSA-N
SMILES: N1(CC(O)=O)C2=C(C=CC=C2)C(C=O)=C1
CAS DataBase Reference: 138423 · 138423-98-0(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

F: 8-10-23
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

UsesHandle to synthesize an indolecarboxaldehyde resin by coupling to an amino-resin. Amines and derivatives can be immobilized by reductive amination of this aldehyde resin. Mild cleavage with 50% TFA